1-[4-(7,7-dimethyl-2-oxooctoxy)phenyl]-4-methylidenepiperidin-2-one

C22H31NO3 — CID 167629095

IUPAC1-[4-(7,7-dimethyl-2-oxooctoxy)phenyl]-4-methylidenepiperidin-2-one
SMILESC=C1CCN(c2ccc(OCC(=O)CCCCC(C)(C)C)cc2)C(=O)C1
InChIInChI=1S/C22H31NO3/c1-17-12-14-23(21(25)15-17)18-8-10-20(11-9-18)26-16-19(24)7-5-6-13-22(2,3)4/h8-11H,1,5-7,12-16H2,2-4H3
InChIKeyAOVINBKFPRAUNM-UHFFFAOYSA-N
MW357.49 g/mol
LogP4.92
Rot. Bonds8

About 1-[4-(7,7-dimethyl-2-oxooctoxy)phenyl]-4-methylidenepiperidin-2-one

1-[4-(7,7-dimethyl-2-oxooctoxy)phenyl]-4-methylidenepiperidin-2-one (PubChem CID 167629095) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 1-[4-(7,7-dimethyl-2-oxooctoxy)phenyl]-4-methylidenepiperidin-2-one.

Molecular Properties

Compound Name1-[4-(7,7-dimethyl-2-oxooctoxy)phenyl]-4-methylidenepiperidin-2-one
PubChem CID167629095
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name1-[4-(7,7-dimethyl-2-oxooctoxy)phenyl]-4-methylidenepiperidin-2-one
SMILESC=C1CCN(c2ccc(OCC(=O)CCCCC(C)(C)C)cc2)C(=O)C1
InChIInChI=1S/C22H31NO3/c1-17-12-14-23(21(25)15-17)18-8-10-20(11-9-18)26-16-19(24)7-5-6-13-22(2,3)4/h8-11H,1,5-7,12-16H2,2-4H3
InChIKeyAOVINBKFPRAUNM-UHFFFAOYSA-N
XLogP4.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-methylidene-1-(4-propan-2-ylphenyl)piperidin-2-one
CID 167627647
1,8-bis(4-methylphenoxy)octane-2,7-dione
CID 139326266
4-methylidene-1-phenylpiperidin-2-one;2-methylpropane
CID 167704846
4-[4-(2-oxopyrrolidin-1-yl)phenoxy]butanoic acid
CID 43351519
N-(3-methylbutan-2-yl)-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 51228621
N-(3,3-dimethyl-2-oxobutyl)-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 75393801
1-[4-[2-(4-propanoylphenoxy)acetyl]phenyl]pyrrolidin-2-one
CID 8650952
phenyl 2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetate
CID 27444483
N-[3-(aminomethyl)pentan-3-yl]-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 119570570
N-(3,5-dimethylphenyl)-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 26685964
N-(3-methylbutyl)-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 26685980
[2-oxo-2-(pentylamino)ethyl] 2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetate
CID 38901895

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7,7-dimethyl-2-oxooctoxy)phenyl]-4-methylidenepiperidin-2-one?
The IUPAC name of 1-[4-(7,7-dimethyl-2-oxooctoxy)phenyl]-4-methylidenepiperidin-2-one (CID 167629095) is 1-[4-(7,7-dimethyl-2-oxooctoxy)phenyl]-4-methylidenepiperidin-2-one.
What is the SMILES notation for 1-[4-(7,7-dimethyl-2-oxooctoxy)phenyl]-4-methylidenepiperidin-2-one?
The canonical SMILES for 1-[4-(7,7-dimethyl-2-oxooctoxy)phenyl]-4-methylidenepiperidin-2-one is C=C1CCN(c2ccc(OCC(=O)CCCCC(C)(C)C)cc2)C(=O)C1.
What is the InChIKey of 1-[4-(7,7-dimethyl-2-oxooctoxy)phenyl]-4-methylidenepiperidin-2-one?
The InChIKey is AOVINBKFPRAUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-17-12-14-23(21(25)15-17)18-8-10-20(11-9-18)26-16-19(24)7-5-6-13-22(2,3)4/h8-11H,1,5-7,12-16H2,2-4H3.
What are the key properties of 1-[4-(7,7-dimethyl-2-oxooctoxy)phenyl]-4-methylidenepiperidin-2-one?
1-[4-(7,7-dimethyl-2-oxooctoxy)phenyl]-4-methylidenepiperidin-2-one has a molecular weight of 357.49 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7,7-dimethyl-2-oxooctoxy)phenyl]-4-methylidenepiperidin-2-one is sourced from PubChem (CID 167629095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).